8-methyl-2-[4-(2-methylpropoxy)phenyl]quinoline-4-carboxylic acid

• ChemBase ID: 25406
• Molecular Formular: C21H21NO3
• Molecular Mass: 335.39634
• Monoisotopic Mass: 335.15214354
• SMILES: n1c2c(c(cc1c1ccc(OCC(C)C)cc1)C(=O)O)cccc2C
• Canonical SMILES: CC(COc1ccc(cc1)c1cc(C(=O)O)c2c(n1)c(C)ccc2)C
• InChI: InChI=1S/C21H21NO3/c1-13(2)12-25-16-9-7-15(8-10-16)19-11-18(21(23)24)17-6-4-5-14(3)20(17)22-19/h4-11,13H,12H2,1-3H3,(H,23,24)
• InChIKey: ZBAVSUIDASGRSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-[4-(2-methylpropoxy)phenyl]quinoline-4-carboxylic acid
• IUPAC Traditional name: 8-methyl-2-[4-(2-methylpropoxy)phenyl]quinoline-4-carboxylic acid
• Synonyms: 2-(4-Isobutoxyphenyl)-8-methylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03420043
• PubChem SID: 160988713
• PubChem CID: 843820

CALCULATED PROPERTIES

• Acid pKa: 3.5899968
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5049531
• LogD (pH = 7.4): 2.07104
• Log P: 5.4216123
• Molar Refractivity: 97.2483 cm^3
• Polarizability: 40.092037 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false